(1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile

C20H24N2O2 — CID 88753877

IUPAC(1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile
SMILESCOc1ccc2c(c1)[C@]13CCN(C#N)[C@H](C2)[C@@H]1[C@@H](C)[C@H](C)C(=O)C3
InChIInChI=1S/C20H24N2O2/c1-12-13(2)19-17-8-14-4-5-15(24-3)9-16(14)20(19,10-18(12)23)6-7-22(17)11-21/h4-5,9,12-13,17,19H,6-8,10H2,1-3H3/t12-,13-,17+,19-,20+/m0/s1
InChIKeyPVFSROIEOVWDTP-URMOITLNSA-N
MW324.42 g/mol
LogP2.91
Rot. Bonds1

About (1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile

(1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile (PubChem CID 88753877) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile.

Molecular Properties

Compound Name(1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile
PubChem CID88753877
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile
SMILESCOc1ccc2c(c1)[C@]13CCN(C#N)[C@H](C2)[C@@H]1[C@@H](C)[C@H](C)C(=O)C3
InChIInChI=1S/C20H24N2O2/c1-12-13(2)19-17-8-14-4-5-15(24-3)9-16(14)20(19,10-18(12)23)6-7-22(17)11-21/h4-5,9,12-13,17,19H,6-8,10H2,1-3H3/t12-,13-,17+,19-,20+/m0/s1
InChIKeyPVFSROIEOVWDTP-URMOITLNSA-N
XLogP2.91
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile with MolForge

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Related Compounds

(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698149
(1S,4R,9R,10R,11R)-21-(cyclopropylmethyl)-16-methoxy-21-azahexacyclo[9.7.3.25,8.01,10.04,9.013,18]tricosa-13(18),14,16-trien-3-one
CID 90255379
(1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile
CID 88702048
(1S,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 14698185
(1R,9R,10S)-4-methoxy-12,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118583905
(1R,9R,10R,13S)-4-methoxy-13,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22212557
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 628652
(9R,10R)-4-methoxy-17-methyl-12-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 163661563
(9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 126581700
17-(cyclobutylmethyl)-4-methoxy-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15573142
(1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene
CID 98522553
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile?
The IUPAC name of (1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile (CID 88753877) is (1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile.
What is the SMILES notation for (1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile?
The canonical SMILES for (1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile is COc1ccc2c(c1)[C@]13CCN(C#N)[C@H](C2)[C@@H]1[C@@H](C)[C@H](C)C(=O)C3.
What is the InChIKey of (1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile?
The InChIKey is PVFSROIEOVWDTP-URMOITLNSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-12-13(2)19-17-8-14-4-5-15(24-3)9-16(14)20(19,10-18(12)23)6-7-22(17)11-21/h4-5,9,12-13,17,19H,6-8,10H2,1-3H3/t12-,13-,17+,19-,20+/m0/s1.
What are the key properties of (1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile?
(1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile has a molecular weight of 324.42 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile is sourced from PubChem (CID 88753877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).